Cd2ReH7

Alexandria ALEX

Alex-ID: agm006197344 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

Cd2ReH7

Alex-ID

agm006197344

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

123.63

Å³

晶胞参数 a

5.4272

晶胞参数 b

5.4986

晶胞参数 c

5.6350

α 角

121.34

β 角

60.04

γ 角

100.13

组成

元素组成（原子分数）

组成信息

化学式

Cd2ReH7

7.00 · 70.0%

1.00 · 10.0%

2.00 · 20.0%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-0.0818

eV/atom

校正后总能量

-37.7918

原始总能量

-37.7918

电子结构

间接带隙

2.7460

直接带隙

3.1589

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C7_1266_spg8

分解产物

Cd2ReH7

计算时间

2023-10-29 19:28:56

引用参考

Alexandria 官方页面

https://alexandria.icams.rub.de/

参考引用

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006197344).

文献引用

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX

@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

晶体结构 3D 渲染

加载 3D 结构...

样式: Ball & Stick | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm006197344
data_agm006197344
_cell_length_a     5.42723
_cell_length_b     5.49861
_cell_length_c     5.63501
_cell_angle_alpha  121.33875
_cell_angle_beta   60.04088
_cell_angle_gamma  100.12827
_cell_volume       123.63434
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  H1 H 0.62269 0.53615 0.18304 1.00000
  H2 H 0.15058 0.04425 0.57168 1.00000
  H3 H 0.16292 0.45253 0.89310 1.00000
  H4 H 0.87009 0.44347 0.30410 1.00000
  H5 H 0.77766 0.92122 0.73852 1.00000
  H6 H 0.61555 0.17560 0.23231 1.00000
  H7 H 0.85443 0.29235 0.68213 1.00000
  Re1 Re 0.87929 0.24352 0.94648 1.00000
  Cd1 Cd 0.36311 0.18297 0.95998 1.00000
  Cd2 Cd 0.93608 0.76532 0.95681 1.00000

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